N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide

C25H27N5O5 — CID 51580039

IUPACN'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H27N5O5/c31-21(11-13-30-23(33)16-6-3-4-7-17(16)24(30)34)27-28-22(32)15-9-10-18-19(14-15)26-20-8-2-1-5-12-29(20)25(18)35/h3-4,9-10,14,16-17H,1-2,5-8,11-13H2,(H,27,31)(H,28,32)/t16-,17-/m1/s1
InChIKeySEBDFDPLNUPUJK-IAGOWNOFSA-N
MW477.52 g/mol
LogP1.23
Rot. Bonds4

About N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide

N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide (PubChem CID 51580039) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide
PubChem CID51580039
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H27N5O5/c31-21(11-13-30-23(33)16-6-3-4-7-17(16)24(30)34)27-28-22(32)15-9-10-18-19(14-15)26-20-8-2-1-5-12-29(20)25(18)35/h3-4,9-10,14,16-17H,1-2,5-8,11-13H2,(H,27,31)(H,28,32)/t16-,17-/m1/s1
InChIKeySEBDFDPLNUPUJK-IAGOWNOFSA-N
XLogP1.23
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide with MolForge

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Related Compounds

N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 154853312
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N'-[2-(4-methylphenyl)sulfanylacetyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 26785463
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide?
The IUPAC name of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide (CID 51580039) is N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide.
What is the SMILES notation for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide?
The canonical SMILES for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide?
The InChIKey is SEBDFDPLNUPUJK-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H27N5O5/c31-21(11-13-30-23(33)16-6-3-4-7-17(16)24(30)34)27-28-22(32)15-9-10-18-19(14-15)26-20-8-2-1-5-12-29(20)25(18)35/h3-4,9-10,14,16-17H,1-2,5-8,11-13H2,(H,27,31)(H,28,32)/t16-,17-/m1/s1.
What are the key properties of N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide?
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide has a molecular weight of 477.52 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbohydrazide is sourced from PubChem (CID 51580039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).